Complex chemical reaction mechanisms involve large numbers of interrelated individual reactions and chemical species. The analysis of complex chemical reactions under various conditions (i.e., modeling) requires solving numerous mathematical equations that represent the individual species, taking into account reaction conditions of interest, reaction rate constants and the properties and quantities of various individual species. Reaction kinetics of the combustion process, in particular, can involve thousands of discrete reactions and chemical species. Analyzing complex chemical processes by solving the numerous representative mathematical equations associated with detailed reaction models (mechanisms) consumes vast computing resources and requires long run-times, especially over varied reaction conditions. Even relatively small increases in the number of chemical species involved may greatly increase computational storage requirements and processing, due in part to the increased number of calculations required to account for interdependencies between the species equations.
Reaction mechanisms are a fundamental tool for accurately analyzing complex chemical reaction processes, such as combustion, for example. A mechanism includes data representing the reactions and species in a chemical process, compiled in a way to allow mathematical simulation of the process to determine the chemical composition (state) of the system at a given time or location in space. Such chemical composition (amount of each species or molecule in the system) may be expressed as representative mathematical equations, or components thereof, that are operable and solvable. Detailed multi-purpose mechanisms have been developed through various means and methods to represent and simulate various types of chemical species and reactions, including by solving associated representative equations. However, very detailed reaction mechanisms are often of limited value in analyzing complex chemical processes, because running simulations that include all the species in such mechanisms, which are large enough to accurately capture the range of conditions in a modern combustion system, for example, is prohibitive in terms of computing time required. Generation of accurate reduced reaction mechanisms to represent complex chemical reactions requires significant effort and time. Increasing the efficiency and accuracy of the mechanism-reduction process facilitates more rapid and efficient research and development in the field of chemical reactions, especially for combustion systems.